1-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-4-yl]ethanone

Update Time: 2025-04-25 16:33:36

	Common Name	1-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-4-yl]ethanone	English Name	1-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-4-yl]ethanone
	CAS NO.	N/A	Molecular Weight	514.5
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₆H₂₈F₆N₂O₂	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	1-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-4-yl]ethanone

Molecular Formula	C26H28F6N2O2
Molecular Weight	514.5
Exact Mass	514.20549711
LogP	5.00
Standard SMILES	CC(=O)N1CCN2CC1CCC2(COC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
Canonical SMILES	CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OCC2(CCC3CN2CCN3C(=O)C)C4=CC=CC=C4
Isomeric SMILES	C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@H]3CN2CCN3C(=O)C)C4=CC=CC=C4
Standard InChI Identifier	InChI=1S/C26H28F6N2O2/c1-17(19-12-21(25(27,28)29)14-22(13-19)26(30,31)32)36-16-24(20-6-4-3-5-7-20)9-8-23-15-33(24)10-11-34(23)18(2)35/h3-7,12-14,17,23H,8-11,15-16H2,1-2H3/t17-,23+,24-/m1/s1
Standard InChI Key	SZBASYAQBJCFHB-GAZXMLTASA-N
Compound Complexity	747.00
computational chemistry	Hydrogen Bond Acceptor Count：9 Hydrogen Bond Donor Count：0 Rotatable Bond Count：5 Heavy Atom Count：36 Total Chiral Atom Count：3 Defined Chiral Atom Count：3 Undefined Chiral Atom Count：0 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：514.20549711